[(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone

C29H27FN6O2S — CID 57463130

About [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone

[(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 57463130) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 57463130
• Molecular Formula: C29H27FN6O2S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.19
• IUPAC Name: [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sc(C)cn45)n3)C2)cc1
• InChI: InChI=1S/C29H27FN6O2S/c1-18-16-36-26(25(34-29(36)39-18)19-5-9-21(30)10-6-19)24-13-14-31-28(33-24)32-22-4-3-15-35(17-22)27(37)20-7-11-23(38-2)12-8-20/h5-14,16,22H,3-4,15,17H2,1-2H3,(H,31,32,33)/t22-/m1/s1
• InChIKey: WIKIQGKMOHSNBY-JOCHJYFZSA-N
• XLogP: 5.69
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone (CID 57463130) is [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sc(C)cn45)n3)C2)cc1.

What is the InChIKey of [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The InChIKey is WIKIQGKMOHSNBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-18-16-36-26(25(34-29(36)39-18)19-5-9-21(30)10-6-19)24-13-14-31-28(33-24)32-22-4-3-15-35(17-22)27(37)20-7-11-23(38-2)12-8-20/h5-14,16,22H,3-4,15,17H2,1-2H3,(H,31,32,33)/t22-/m1/s1.

What are the key properties of [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

[(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 542.64 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 57463130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).